N-[4-(3-cyclopropyl-7-fluoro-2-iodobenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[3-(dimethylamino)propyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine

C27H29F2IN8 — CID 163499196

About N-[4-(3-cyclopropyl-7-fluoro-2-iodobenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[3-(dimethylamino)propyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine

N-[4-(3-cyclopropyl-7-fluoro-2-iodobenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[3-(dimethylamino)propyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine (PubChem CID 163499196) has the molecular formula C27H29F2IN8 and a molecular weight of 630.49 g/mol. Its IUPAC name is N-[4-(3-cyclopropyl-7-fluoro-2-iodobenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[3-(dimethylamino)propyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine.

Molecular Properties

• Compound Name: N-[4-(3-cyclopropyl-7-fluoro-2-iodobenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[3-(dimethylamino)propyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
• PubChem CID: 163499196
• Molecular Formula: C27H29F2IN8
• Molecular Weight: 630.49 g/mol
• Exact Mass: 630.15
• IUPAC Name: N-[4-(3-cyclopropyl-7-fluoro-2-iodobenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[3-(dimethylamino)propyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
• SMILES: CN(C)CCCN1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(I)n(C6CC6)c5c4)n3)ccc2C1
• InChI: InChI=1S/C27H29F2IN8/c1-36(2)9-3-10-37-11-8-21-16(15-37)4-7-23(32-21)33-27-31-14-20(29)24(35-27)17-12-19(28)25-22(13-17)38(18-5-6-18)26(30)34-25/h4,7,12-14,18H,3,5-6,8-11,15H2,1-2H3,(H,31,32,33,35)
• InChIKey: CTGKXWMPSLIRJF-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 75.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.49
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyclopropyl-7-fluoro-2-iodobenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[3-(dimethylamino)propyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?

The IUPAC name of N-[4-(3-cyclopropyl-7-fluoro-2-iodobenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[3-(dimethylamino)propyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine (CID 163499196) is N-[4-(3-cyclopropyl-7-fluoro-2-iodobenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[3-(dimethylamino)propyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine.

What is the SMILES notation for N-[4-(3-cyclopropyl-7-fluoro-2-iodobenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[3-(dimethylamino)propyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?

The canonical SMILES for N-[4-(3-cyclopropyl-7-fluoro-2-iodobenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[3-(dimethylamino)propyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine is CN(C)CCCN1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(I)n(C6CC6)c5c4)n3)ccc2C1.

What is the InChIKey of N-[4-(3-cyclopropyl-7-fluoro-2-iodobenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[3-(dimethylamino)propyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?

The InChIKey is CTGKXWMPSLIRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2IN8/c1-36(2)9-3-10-37-11-8-21-16(15-37)4-7-23(32-21)33-27-31-14-20(29)24(35-27)17-12-19(28)25-22(13-17)38(18-5-6-18)26(30)34-25/h4,7,12-14,18H,3,5-6,8-11,15H2,1-2H3,(H,31,32,33,35).

What are the key properties of N-[4-(3-cyclopropyl-7-fluoro-2-iodobenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[3-(dimethylamino)propyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?

N-[4-(3-cyclopropyl-7-fluoro-2-iodobenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[3-(dimethylamino)propyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine has a molecular weight of 630.49 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-cyclopropyl-7-fluoro-2-iodobenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[3-(dimethylamino)propyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine is sourced from PubChem (CID 163499196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).